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Sb2Br9

Alexandria ALEX

Alex-ID: agm005508488 · Space group: P-3m1 (#164)

Basic Information

Formula
Sb2Br9
Alex-ID
agm005508488
Elements
2
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
487.79
ų
Cell a
7.6342
Å
Cell b
7.6342
Å
Cell c
9.6645
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb2Br9
Sb
2.00 · 18.2%
Br
9.00 · 81.8%

Energy & Stability

Energy above hull
0.1210
eV/atom
Formation energy
-0.3236
eV/atom
Corrected total energy
-26.8602
eV
Raw total energy
-26.8602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7773
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B9_14_spg164

Decomposition

SbBr3 Br

Computed at

2023-03-16 08:01:41.337421

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005508488).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005508488
data_agm005508488
_cell_length_a     7.63421
_cell_length_b     7.63421
_cell_length_c     9.66448
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       487.79445
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sb1 Sb 0.33333 0.66667 0.18520 1.00000
  Sb2 Sb 0.66667 0.33333 0.81480 1.00000
  Br1 Br 0.00000 0.50000 0.00000 1.00000
  Br2 Br 0.50000 0.00000 0.00000 1.00000
  Br3 Br 0.50000 0.50000 0.00000 1.00000
  Br4 Br 0.16873 0.83127 0.31917 1.00000
  Br5 Br 0.66253 0.83127 0.31917 1.00000
  Br6 Br 0.16873 0.33747 0.31917 1.00000
  Br7 Br 0.83127 0.16873 0.68083 1.00000
  Br8 Br 0.33747 0.16873 0.68083 1.00000
  Br9 Br 0.83127 0.66253 0.68083 1.00000
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